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TiBePd

Alexandria ALEX

Alex-ID: agm005666925 · Space group: Pmma (#51)

Basic Information

Formula
TiBePd
Alex-ID
agm005666925
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
238.38
ų
Cell a
3.2648
Å
Cell b
6.4917
Å
Cell c
11.2474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBePd
Ti
6.00 · 33.3%
Be
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4728
eV/atom
Corrected total energy
-109.3940
eV
Raw total energy
-109.3940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
10.6427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9681_spg51

Decomposition

TiBePd

Computed at

2023-06-17 01:03:04.898828

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005666925).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005666925
data_agm005666925
_cell_length_a     3.26480
_cell_length_b     6.49173
_cell_length_c     11.24743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.38053
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.00000 0.22928 0.95900 1.00000
  Ti2 Ti 0.00000 0.77072 0.04100 1.00000
  Ti3 Ti 0.00000 0.22928 0.54100 1.00000
  Ti4 Ti 0.00000 0.77072 0.45900 1.00000
  Ti5 Ti 0.00000 0.15310 0.25000 1.00000
  Ti6 Ti 0.00000 0.84690 0.75000 1.00000
  Be1 Be 0.50000 0.05282 0.09226 1.00000
  Be2 Be 0.50000 0.94718 0.90774 1.00000
  Be3 Be 0.50000 0.05282 0.40774 1.00000
  Be4 Be 0.50000 0.94718 0.59226 1.00000
  Be5 Be 0.00000 0.56065 0.25000 1.00000
  Be6 Be 0.00000 0.43935 0.75000 1.00000
  Pd1 Pd 0.50000 0.42386 0.12114 1.00000
  Pd2 Pd 0.50000 0.57614 0.87886 1.00000
  Pd3 Pd 0.50000 0.42386 0.37886 1.00000
  Pd4 Pd 0.50000 0.57614 0.62114 1.00000
  Pd5 Pd 0.50000 0.80897 0.25000 1.00000
  Pd6 Pd 0.50000 0.19103 0.75000 1.00000
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